4-{2-methyl-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-2-yl}morpholine

• ChemBase编号: 446560
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: c1(nnc[nH]1)C1CCN(CC(N2CCOCC2)(C)C)CC1
• Canonical SMILES: CC(N1CCOCC1)(CN1CCC(CC1)c1[nH]cnn1)C
• InChI: InChI=1S/C15H27N5O/c1-15(2,20-7-9-21-10-8-20)11-19-5-3-13(4-6-19)14-16-12-17-18-14/h12-13H,3-11H2,1-2H3,(H,16,17,18)
• InChIKey: VNCODPDTEZRBHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methyl-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-2-yl}morpholine
• IUPAC传统名: 4-{2-methyl-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]propan-2-yl}morpholine
• 别名: 4-{1,1-dimethyl-2-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl}morpholine

理论计算性质

JChem

• Acid pKa: 10.842225
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4184015
• LogD (pH = 7.4): -2.0348868
• Log P: -0.20957784
• 摩尔折射率: 85.5466 cm^3
• 极化性: 32.415302 Å^3
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -0.6
• 极化表面积: 57.28 Å^2
• 可自由旋转的化学键: 4